MiMeDB: Showing metabocard for 4-(hydroxymethyl)benzenesulfonic acid (MMDBc0055460)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:52:35 UTC

Update Date

2022-08-12 20:09:22 UTC

Metabolite ID

MMDBc0055460

Metabolite Identification

Common Name

4-(hydroxymethyl)benzenesulfonic acid

Description

4-(Hydroxymethyl)benzenesulfonate belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review very few articles have been published on 4-(Hydroxymethyl)benzenesulfonate.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   12                                                  
CONECT    8    5                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    7    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Synonyms

Value	Source
4-(Hydroxymethyl)benzenesulfonic acid	Generator
4-(Hydroxymethyl)benzenesulphonate	Generator
4-(Hydroxymethyl)benzenesulphonic acid	Generator

Molecular Formula

C₇H₇O₄S

Average Mass

187.19

Monoisotopic Mass

187.007053459

IUPAC Name

4-(hydroxymethyl)benzene-1-sulfonate

Traditional Name

4-(hydroxymethyl)benzenesulfonate

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(C=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1

InChI Key

VVQVMHASNBSOOC-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzyl alcohol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Organic oxygen compound
Alcohol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

arenesulfonate oxoanion (CHEBI:11944 )
a small molecule (4-SULFOBENZYL-ALCOHOL )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-1.7	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.37 m³·mol⁻¹	ChemAxon
Polarizability	17.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human supragingival plaque

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7822108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543135

PDB ID

Not Available

ChEBI ID

11944

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 4-(hydroxymethyl)benzenesulfonic acid (MMDBc0055460)

MOL for #<Metabolite:0x00007fecdec4e2f8>

3D MOL for #<Metabolite:0x00007fecdec4e2f8>

3D SDF for #<Metabolite:0x00007fecdec4e2f8>

3D-SDF for #<Metabolite:0x00007fecdec4e2f8>

PDB for #<Metabolite:0x00007fecdec4e2f8>

3D PDB for #<Metabolite:0x00007fecdec4e2f8>

SMILES for #<Metabolite:0x00007fecdec4e2f8>

INCHI for #<Metabolite:0x00007fecdec4e2f8>

Structure for #<Metabolite:0x00007fecdec4e2f8>

3D Structure for #<Metabolite:0x00007fecdec4e2f8>